GENERAL INFO

Title: 000286295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -742.137934461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2967 -2.9842 0.2286 3.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4984 -92.0678 -88.3762 -10.5154 -23.7689 -1.4705

JOB |

Energies

Energy Value Units
SCF Done: -742.137932247 Eh
Zero-point correction 0.180534 Eh
Thermal correction to Energy 0.194370 Eh
Thermal correction to Enthalpy 0.195315 Eh
Thermal correction to Gibbs Free Energy 0.138586 Eh
Sum of electronic and zero-point Energies -741.957399 Eh
Sum of electronic and thermal Energies -741.943562 Eh
Sum of electronic and thermal Enthalpies -741.942618 Eh
Sum of electronic and thermal Free Energies -741.999347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3588 0.6746 2.8657 3.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5859 -90.5832 -91.4380 -26.4168 -2.8795 -1.5740

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